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Record Information
Version1.0
Creation Date2016-09-30 22:26:49 UTC
Update Date2020-05-21 16:28:57 UTC
MCDB ID BMDB0000213
Secondary Accession Numbers
  • BMDB00213
Metabolite Identification
Common NameMyo-inositol 1-phosphate
Description1D-Myo-inositol 1-phosphate, also known as inositol 3-phosphoric acid, belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. 1D-Myo-inositol 1-phosphate is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1D-Myo-inositol 1-phosphate exists in all living species, ranging from bacteria to humans.
Structure
Thumb
Synonyms
ValueSource
1D-Myo-inositol 3-monophosphateChEBI
1l-Myo-inositol 1-phosphateChEBI
D-Myo-inositol 3-monophosphateChEBI
Inositol 3-phosphateChEBI
L-Myo-inositol 1-phosphateChEBI
Myoinositol 3-phosphateChEBI
Myo-inositol 3-phosphateKegg
Myo-inositol 3-monophosphateKegg
Inositol 3-monophosphateKegg
1D-Myo-inositol 3-monophosphoric acidGenerator
1l-Myo-inositol 1-phosphoric acidGenerator
D-Myo-inositol 3-monophosphoric acidGenerator
Inositol 3-phosphoric acidGenerator
L-Myo-inositol 1-phosphoric acidGenerator
Myoinositol 3-phosphoric acidGenerator
Myo-inositol 3-phosphoric acidGenerator
Myo-inositol 3-monophosphoric acidGenerator
Inositol 3-monophosphoric acidGenerator
D-Myo-inositol 3-phosphoric acidGenerator
Myo-inositol 1-phosphoric acidHMDB
1-(Dihydrogen phosphate) DL-myo-inositolHMDB
1-(Dihydrogen phosphate) myo-inositolHMDB
DL-Myo-inositol 1-phosphateHMDB
Myo-inositol 1-monophosphateHMDB
Myo-inositol-1-phosphateHMDB
Myoinositol 1-phosphateHMDB
1D-Myo-inositol 1-phosphoric acidHMDB
D-myo-Inositol 3-phosphateChEBI
Chemical FormulaC6H13O9P
Average Molecular Weight260.1358
Monoisotopic Molecular Weight260.029718526
IUPAC Name{[(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphonic acid
Traditional Namemyo-inositol 1-phosphate
CAS Registry Number573-35-3
SMILES
O[C@H]1[C@H](O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1
InChI KeyINAPMGSXUVUWAF-PTQMNWPWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentInositol phosphates
Alternative Parents
Substituents
  • Inositol phosphate
  • Monoalkyl phosphate
  • Cyclohexanol
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Secondary alcohol
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point195 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility333 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2ALOGPS
logP-3.9ChemAxon
logS-0.82ALOGPS
pKa (Strongest Acidic)1.16ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area167.91 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.65 m³·mol⁻¹ChemAxon
Polarizability20.63 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0006814
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021907
KNApSAcK IDNot Available
Chemspider ID17215924
KEGG Compound IDC04006
BioCyc ID1-L-MYO-INOSITOL-1-P
BiGG IDNot Available
Wikipedia LinkInositol phosphate
METLIN ID5223
PubChem Compound440194
PDB IDNot Available
ChEBI ID18169
References
Synthesis ReferenceKlyashchitskii, B. A.; Pimenova, V. V.; Shvets, V. I.; Sokolov, S. D.; Preobrazhenskii, N. A. Total synthesis of sn-myoinositol 1-phosphate. Zhurnal Obshchei Khimii (1969), 39(10), 2373.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. [PubMed:23438684 ]